CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31506_p7 (9501)

Formula C₂₃H₂₆NO₄

MW 380.46

InChIKey NNCITNDNYQWFCU-GFHSLFOGNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 4.8641

PSA 86.53

MR 115.968

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.79775

PM7_Total_Energy_ev -4537.46841

PM7_Electronic_Energy_ev -38747.69866

PM7_Dipole_Debye 13.24189

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.421

PM7_LUMO_Energy_ev -3.394

PM7_COSMO_Area_square_ang 389.27

PM7_COSMO_Volue_cubic_ang 452.67

PM7_Electron_Affinity_ev 3.394

PM7_Ionization_Energy_ev 10.421

PM7_Energy_Gap_ev 7.027

PM7_Global_Hardness_ev 3.5135

PM7_Global_Softness_ev 0.2846164792941511

PM7_Chemical_Potential_ev -6.9075

PM7_Electronigativity_ev 6.9075

PM7_Back_Donation_Energy_ev -0.878375

PM7_Electrophilicity_ev 6.790032197239221

OPENEYE_Name (1~{R},3~{R},4~{R})-7-(1-hydroxy-8-methoxy-6-methyl-2-naphthyl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4,8-diol

SMILES c1cc(c(c2c1cc(cc2OC)C)O)c3ccc4c(c3O)C([NH2+]C(C4O)C)C

Canonical_SMILES COc1cc(C)cc2c1c(O)c(cc2)c1ccc2c(c1O)[C@@H](C)[NH2+][C@@H]([C@@H]2O)C

InChI 1/C23H25NO4/c1-11-9-14-5-6-15(23(27)20(14)18(10-11)28-4)16-7-8-17-19(22(16)26)12(2)24-13(3)21(17)25/h5-10,12-13,21,24-27H,1-4H3/p+1/fC23H26NO4/h24H/q+1

InChI_3D 1S/C23H25NO4/c1-11-9-14-5-6-15(23(27)20(14)18(10-11)28-4)16-7-8-17-19(22(16)26)12(2)24-13(3)21(17)25/h5-10,12-13,21,24-27H,1-4H3/p+1/t12-,13-,21+/m1/s1

AuxInfo 1/1/N:20,21,22,23,1,2,3,4,5,6,13,18,19,7,9,10,11,14,12,8,17,16,15,24,27,26,25,28/F:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1d5;s7;s2;s3s9;s4;d11;s5d6;s6d8;s8d9;d10s12;s11;s12;s17;s13;s18;s19;;s18s19;s15;s16;s17;s14s23;s1;s2;s3;s4;s5;s6;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s25;s26;s27;s24;/rC:-1.742,3.016,0;-.8719,2.512,0;;.8707,-.4993,0;-3.4753,3.0073,0;-4.3423,1.4933,0;-2.6077,2.5044,0;-2.6046,1.4987,0;-.8675,1.5063,0;0,1.0089,0;1.7371,0,0;1.7414,1.0089,0;-4.3454,2.499,0;-3.4691,.996,0;-1.7332,1.0047,0;.8707,1.5185,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;-5.2135,2.9954,0;1.9711,2.2797,0;5.2055,.2877,0;-4.3284,-.5079,0;3.4848,1.0014,0;-1.7285,.0047,0;.8707,3.2685,0;3.7207,-1.8526,0;-3.4646,-.004,0;-1.7442,3.516,0;-.4393,2.7627,0;-.4326,-.2506,0;.8712,-.9993,0;-3.4762,3.5073,0;-4.7742,1.2414,0;2.2806,-.8867,0;2.9355,1.8942,0;3.6487,-.4782,0;-4.9652,3.4295,0;-5.4617,2.5614,0;-5.6475,3.2436,0;1.5875,1.9589,0;2.3546,2.6004,0;1.6503,2.6633,0;5.1212,.7805,0;5.2897,-.2052,0;5.6983,.372,0;-4.5803,-.076,0;-4.0764,-.9397,0;-4.7602,-.7598,0;3.6585,1.4703,0;-2.1603,-.2473,0;.4377,3.5185,0;3.5468,-2.3215,0;3.9768,.9121,0;

Duplicates ChEBI31506_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31506_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31506_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31506_p7.sdf

Formula	C₂₃H₂₆NO₄
MW	380.46
InChIKey	NNCITNDNYQWFCU-GFHSLFOGNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	4.8641
PSA	86.53
MR	115.968
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.79775
PM7_Total_Energy_ev	-4537.46841
PM7_Electronic_Energy_ev	-38747.69866
PM7_Dipole_Debye	13.24189
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.421
PM7_LUMO_Energy_ev	-3.394
PM7_COSMO_Area_square_ang	389.27
PM7_COSMO_Volue_cubic_ang	452.67
PM7_Electron_Affinity_ev	3.394
PM7_Ionization_Energy_ev	10.421
PM7_Energy_Gap_ev	7.027
PM7_Global_Hardness_ev	3.5135
PM7_Global_Softness_ev	0.2846164792941511
PM7_Chemical_Potential_ev	-6.9075
PM7_Electronigativity_ev	6.9075
PM7_Back_Donation_Energy_ev	-0.878375
PM7_Electrophilicity_ev	6.790032197239221
OPENEYE_Name	(1~{R},3~{R},4~{R})-7-(1-hydroxy-8-methoxy-6-methyl-2-naphthyl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4,8-diol
SMILES	c1cc(c(c2c1cc(cc2OC)C)O)c3ccc4c(c3O)C([NH2+]C(C4O)C)C
Canonical_SMILES	COc1cc(C)cc2c1c(O)c(cc2)c1ccc2c(c1O)[C@@H](C)[NH2+][C@@H]([C@@H]2O)C
InChI	1/C23H25NO4/c1-11-9-14-5-6-15(23(27)20(14)18(10-11)28-4)16-7-8-17-19(22(16)26)12(2)24-13(3)21(17)25/h5-10,12-13,21,24-27H,1-4H3/p+1/fC23H26NO4/h24H/q+1
InChI_3D	1S/C23H25NO4/c1-11-9-14-5-6-15(23(27)20(14)18(10-11)28-4)16-7-8-17-19(22(16)26)12(2)24-13(3)21(17)25/h5-10,12-13,21,24-27H,1-4H3/p+1/t12-,13-,21+/m1/s1
AuxInfo	1/1/N:20,21,22,23,1,2,3,4,5,6,13,18,19,7,9,10,11,14,12,8,17,16,15,24,27,26,25,28/F:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1d5;s7;s2;s3s9;s4;d11;s5d6;s6d8;s8d9;d10s12;s11;s12;s17;s13;s18;s19;;s18s19;s15;s16;s17;s14s23;s1;s2;s3;s4;s5;s6;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s25;s26;s27;s24;/rC:-1.742,3.016,0;-.8719,2.512,0;;.8707,-.4993,0;-3.4753,3.0073,0;-4.3423,1.4933,0;-2.6077,2.5044,0;-2.6046,1.4987,0;-.8675,1.5063,0;0,1.0089,0;1.7371,0,0;1.7414,1.0089,0;-4.3454,2.499,0;-3.4691,.996,0;-1.7332,1.0047,0;.8707,1.5185,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;-5.2135,2.9954,0;1.9711,2.2797,0;5.2055,.2877,0;-4.3284,-.5079,0;3.4848,1.0014,0;-1.7285,.0047,0;.8707,3.2685,0;3.7207,-1.8526,0;-3.4646,-.004,0;-1.7442,3.516,0;-.4393,2.7627,0;-.4326,-.2506,0;.8712,-.9993,0;-3.4762,3.5073,0;-4.7742,1.2414,0;2.2806,-.8867,0;2.9355,1.8942,0;3.6487,-.4782,0;-4.9652,3.4295,0;-5.4617,2.5614,0;-5.6475,3.2436,0;1.5875,1.9589,0;2.3546,2.6004,0;1.6503,2.6633,0;5.1212,.7805,0;5.2897,-.2052,0;5.6983,.372,0;-4.5803,-.076,0;-4.0764,-.9397,0;-4.7602,-.7598,0;3.6585,1.4703,0;-2.1603,-.2473,0;.4377,3.5185,0;3.5468,-2.3215,0;3.9768,.9121,0;
Duplicates	ChEBI31506_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31506_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31506_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31506_p7.sdf